4-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide;bis(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide

C109H124ClN21O16S4 — CID 159717288

IUPAC4-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide;bis(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide
SMILESC=C(C)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(c3cc(C)nn4c(-c5ccc(OC)c(OC)c5)c(C)nc34)C2)cc1.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(Cl)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C29H34N6O4S.2C27H31N5O4S.C26H28ClN5O4S/c1-18(2)30-22-8-10-24(11-9-22)40(36,37)33-23-13-14-34(17-23)25-15-19(3)32-35-28(20(4)31-29(25)35)21-7-12-26(38-5)27(16-21)39-6;2*1-17-6-9-22(10-7-17)37(33,34)30-21-12-13-31(16-21)23-14-18(2)29-32-26(19(3)28-27(23)32)20-8-11-24(35-4)25(15-20)36-5;1-16-13-22(31-12-11-20(15-31)30-37(33,34)21-8-6-19(27)7-9-21)26-28-17(2)25(32(26)29-16)18-5-10-23(35-3)24(14-18)36-4/h7-12,15-16,23,30,33H,1,13-14,17H2,2-6H3;2*6-11,14-15,21,30H,12-13,16H2,1-5H3;5-10,13-14,20,30H,11-12,15H2,1-4H3/t23-;2*21-;20-/m1111/s1
InChIKeyMZPBVBRZGLRALU-MFXGWRLBSA-N
MW2148.04 g/mol
LogP16.57
Rot. Bonds30

About 4-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide;bis(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide

4-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide;bis(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide (PubChem CID 159717288) has the molecular formula C109H124ClN21O16S4 and a molecular weight of 2148.04 g/mol. Its IUPAC name is 4-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide;bis(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide;bis(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide
PubChem CID159717288
Molecular FormulaC109H124ClN21O16S4
Molecular Weight2148.04 g/mol
Exact Mass2145.81
IUPAC Name4-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide;bis(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide
SMILESC=C(C)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(c3cc(C)nn4c(-c5ccc(OC)c(OC)c5)c(C)nc34)C2)cc1.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(Cl)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C29H34N6O4S.2C27H31N5O4S.C26H28ClN5O4S/c1-18(2)30-22-8-10-24(11-9-22)40(36,37)33-23-13-14-34(17-23)25-15-19(3)32-35-28(20(4)31-29(25)35)21-7-12-26(38-5)27(16-21)39-6;2*1-17-6-9-22(10-7-17)37(33,34)30-21-12-13-31(16-21)23-14-18(2)29-32-26(19(3)28-27(23)32)20-8-11-24(35-4)25(15-20)36-5;1-16-13-22(31-12-11-20(15-31)30-37(33,34)21-8-6-19(27)7-9-21)26-28-17(2)25(32(26)29-16)18-5-10-23(35-3)24(14-18)36-4/h7-12,15-16,23,30,33H,1,13-14,17H2,2-6H3;2*6-11,14-15,21,30H,12-13,16H2,1-5H3;5-10,13-14,20,30H,11-12,15H2,1-4H3/t23-;2*21-;20-/m1111/s1
InChIKeyMZPBVBRZGLRALU-MFXGWRLBSA-N
XLogP16.57
TPSA404.27 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds30
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002148.04
LogP ≤ 516.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Analyze 4-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide;bis(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide;bis(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide;bis(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide (CID 159717288) is 4-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide;bis(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide;bis(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide;bis(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide is C=C(C)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(c3cc(C)nn4c(-c5ccc(OC)c(OC)c5)c(C)nc34)C2)cc1.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(C)cc5)C4)cc(C)nn23)cc1OC.COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(=O)(=O)c5ccc(Cl)cc5)C4)cc(C)nn23)cc1OC.
What is the InChIKey of 4-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide;bis(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide?
The InChIKey is MZPBVBRZGLRALU-MFXGWRLBSA-N. The full InChI is InChI=1S/C29H34N6O4S.2C27H31N5O4S.C26H28ClN5O4S/c1-18(2)30-22-8-10-24(11-9-22)40(36,37)33-23-13-14-34(17-23)25-15-19(3)32-35-28(20(4)31-29(25)35)21-7-12-26(38-5)27(16-21)39-6;2*1-17-6-9-22(10-7-17)37(33,34)30-21-12-13-31(16-21)23-14-18(2)29-32-26(19(3)28-27(23)32)20-8-11-24(35-4)25(15-20)36-5;1-16-13-22(31-12-11-20(15-31)30-37(33,34)21-8-6-19(27)7-9-21)26-28-17(2)25(32(26)29-16)18-5-10-23(35-3)24(14-18)36-4/h7-12,15-16,23,30,33H,1,13-14,17H2,2-6H3;2*6-11,14-15,21,30H,12-13,16H2,1-5H3;5-10,13-14,20,30H,11-12,15H2,1-4H3/t23-;2*21-;20-/m1111/s1.
What are the key properties of 4-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide;bis(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide?
4-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide;bis(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide has a molecular weight of 2148.04 g/mol, XLogP of 16.57, 30 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzenesulfonamide;bis(N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide);N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-4-(prop-1-en-2-ylamino)benzenesulfonamide is sourced from PubChem (CID 159717288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).